UCSF

ZINC13525418

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 29 Yes

Popular Name: 468-76-8; C08670; Cassaine 468-76-8; C08670; Cassaine

Find On: PubMed — Wikipedia — Google

CAS Number: 468-76-8

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.75 9.81 -39.09 2 5 1 68 406.587 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AT12A-1-E Potassium-transporting ATPase Alpha Chain 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.34 Binding ≤ 10μM
AT1A1-2-E Sodium/potassium-transporting ATPase Alpha-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 5000 0.26 Binding ≤ 10μM
AT1A2-2-E Sodium/potassium-transporting ATPase Alpha-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 5000 0.26 Binding ≤ 10μM
AT1A3-2-E Sodium/potassium-transporting ATPase Alpha-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 5000 0.26 Binding ≤ 10μM
AT1A4-2-E Sodium/potassium-transporting ATPase Alpha-4 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 5000 0.26 Binding ≤ 10μM
AT1B1-2-E Sodium/potassium-transporting ATPase Beta-1 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 5000 0.26 Binding ≤ 10μM
AT1B2-2-E Sodium/potassium-transporting ATPase Beta-2 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 5000 0.26 Binding ≤ 10μM
AT1B3-2-E Sodium/potassium-transporting ATPase Beta-3 Chain (cluster #2 Of 2), Eukaryotic Eukaryotes 5000 0.26 Binding ≤ 10μM
ATNG-1-E Sodium/potassium-transporting ATPase Gamma Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 5000 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AT12A_HUMAN P54707 Potassium-transporting ATPase Alpha Chain 2, Human 100 0.34 Binding ≤ 1μM
AT12A_HUMAN P54707 Potassium-transporting ATPase Alpha Chain 2, Human 100 0.34 Binding ≤ 10μM
AT1A1_HUMAN P05023 Sodium/potassium-transporting ATPase Alpha-1 Chain, Human 5000 0.26 Binding ≤ 10μM
AT1A2_HUMAN P50993 Sodium/potassium-transporting ATPase Alpha-2 Chain, Human 5000 0.26 Binding ≤ 10μM
AT1A3_HUMAN P13637 Sodium/potassium-transporting ATPase Alpha-3 Chain, Human 5000 0.26 Binding ≤ 10μM
AT1A4_HUMAN Q13733 Sodium/potassium-transporting ATPase Alpha-4 Chain, Human 5000 0.26 Binding ≤ 10μM
AT1B1_HUMAN P05026 Sodium/potassium-transporting ATPase Beta-1 Chain, Human 5000 0.26 Binding ≤ 10μM
AT1B2_HUMAN P14415 Sodium/potassium-transporting ATPase Beta-2 Chain, Human 5000 0.26 Binding ≤ 10μM
AT1B3_HUMAN P54709 Sodium/potassium-transporting ATPase Beta-3 Chain, Human 5000 0.26 Binding ≤ 10μM
ATNG_HUMAN P54710 Sodium/potassium-transporting ATPase Gamma Chain, Human 5000 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Basigin interactions
Ion transport by P-type ATPases

Analogs ( Draw Identity 99% 90% 80% 70% )